Geometry & MOs

Info

ID:

225674

PubChem CID:

87225347

Reduced:

BrNO2C11H22 (1)

Stoich.:

ABC2D11E22 (1)

Weight, g/mol:

616.239395

ΔHf, kcal/mol:

-97.62

Dipole, Da:

12.69

IP(EA), eV:

 -7.88(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-2-[[2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-oxocyclohexa-1,5-dien-1-yl]-2-methylpropanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCC([N+](C)(C)C)OC(=O)C(=C)C.[Br-]

DOS

IR

Vibrations